4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide

C30H33N5O2 — CID 71449607

IUPAC4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C30H33N5O2/c1-19-14-24(28(32)36)15-20(2)25(19)16-26(31)30(37)35(18-22-10-6-4-7-11-22)21(3)29-33-17-27(34-29)23-12-8-5-9-13-23/h4-15,17,21,26H,16,18,31H2,1-3H3,(H2,32,36)(H,33,34)/t21-,26-/m0/s1
InChIKeyXXFLXJPMJOKKNB-LVXARBLLSA-N
MW495.63 g/mol
LogP4.45
Rot. Bonds9

About 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide

4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide (PubChem CID 71449607) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
PubChem CID71449607
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C30H33N5O2/c1-19-14-24(28(32)36)15-20(2)25(19)16-26(31)30(37)35(18-22-10-6-4-7-11-22)21(3)29-33-17-27(34-29)23-12-8-5-9-13-23/h4-15,17,21,26H,16,18,31H2,1-3H3,(H2,32,36)(H,33,34)/t21-,26-/m0/s1
InChIKeyXXFLXJPMJOKKNB-LVXARBLLSA-N
XLogP4.45
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The IUPAC name of 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide (CID 71449607) is 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The canonical SMILES for 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide is Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N(Cc1ccccc1)[C@@H](C)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
The InChIKey is XXFLXJPMJOKKNB-LVXARBLLSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-19-14-24(28(32)36)15-20(2)25(19)16-26(31)30(37)35(18-22-10-6-4-7-11-22)21(3)29-33-17-27(34-29)23-12-8-5-9-13-23/h4-15,17,21,26H,16,18,31H2,1-3H3,(H2,32,36)(H,33,34)/t21-,26-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide?
4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide has a molecular weight of 495.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[benzyl-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 71449607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).